USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 21 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.622) USER MOD ----------------------------------------------------------------- ATOM 289 N VAL A 20 -0.852 -2.008 1.103 1.00 0.00 N ATOM 290 CA VAL A 20 -1.823 -3.041 0.743 1.00 0.00 C ATOM 291 C VAL A 20 -1.098 -4.310 0.324 1.00 0.00 C ATOM 292 O VAL A 20 -1.266 -5.361 0.939 1.00 0.00 O ATOM 293 CB VAL A 20 -2.720 -2.489 -0.391 1.00 0.00 C ATOM 294 CG1 VAL A 20 -3.414 -3.577 -1.219 1.00 0.00 C ATOM 295 CG2 VAL A 20 -3.778 -1.544 0.200 1.00 0.00 C ATOM 0 HA VAL A 20 -2.451 -3.297 1.596 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.057 -1.956 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.024 -3.112 -1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.663 -4.215 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.049 -4.179 -0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.408 -1.157 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.394 -2.089 0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.283 -0.715 0.706 1.00 0.00 H new ATOM 305 N HIS A 21 -0.286 -4.194 -0.716 1.00 0.00 N ATOM 306 CA HIS A 21 0.413 -5.281 -1.370 1.00 0.00 C ATOM 307 C HIS A 21 1.329 -6.012 -0.394 1.00 0.00 C ATOM 308 O HIS A 21 1.454 -7.232 -0.428 1.00 0.00 O ATOM 309 CB HIS A 21 1.211 -4.628 -2.488 1.00 0.00 C ATOM 310 CG HIS A 21 0.346 -4.170 -3.627 1.00 0.00 C ATOM 311 ND1 HIS A 21 -0.148 -4.951 -4.644 1.00 0.00 N ATOM 312 CD2 HIS A 21 -0.146 -2.906 -3.787 1.00 0.00 C ATOM 313 CE1 HIS A 21 -0.921 -4.165 -5.413 1.00 0.00 C ATOM 314 NE2 HIS A 21 -0.963 -2.915 -4.918 1.00 0.00 N ATOM 0 H HIS A 21 -0.089 -3.290 -1.146 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.277 -6.033 -1.753 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.759 -3.775 -2.087 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.951 -5.335 -2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.060 -2.055 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.436 -4.492 -6.304 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -1.489 -2.127 -5.296 1.00 0.00 H new ATOM 322 N LEU A 22 1.965 -5.267 0.504 1.00 0.00 N ATOM 323 CA LEU A 22 2.886 -5.832 1.471 1.00 0.00 C ATOM 324 C LEU A 22 2.139 -6.457 2.641 1.00 0.00 C ATOM 325 O LEU A 22 2.532 -7.524 3.100 1.00 0.00 O ATOM 326 CB LEU A 22 3.872 -4.764 1.922 1.00 0.00 C ATOM 327 CG LEU A 22 4.850 -4.264 0.826 1.00 0.00 C ATOM 328 CD1 LEU A 22 5.080 -5.226 -0.359 1.00 0.00 C ATOM 329 CD2 LEU A 22 4.370 -2.929 0.254 1.00 0.00 C ATOM 0 H LEU A 22 1.853 -4.256 0.578 1.00 0.00 H new ATOM 0 HA LEU A 22 3.451 -6.637 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.310 -3.911 2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.455 -5.158 2.754 1.00 0.00 H new ATOM 0 HG LEU A 22 5.803 -4.177 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.780 -4.775 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.491 -6.166 0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.132 -5.417 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.066 -2.591 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.380 -3.056 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.321 -2.188 1.052 1.00 0.00 H new ATOM 341 N LYS A 23 1.045 -5.858 3.119 1.00 0.00 N ATOM 342 CA LYS A 23 0.231 -6.508 4.142 1.00 0.00 C ATOM 343 C LYS A 23 -0.378 -7.765 3.520 1.00 0.00 C ATOM 344 O LYS A 23 -0.592 -8.747 4.217 1.00 0.00 O ATOM 345 CB LYS A 23 -0.830 -5.544 4.699 1.00 0.00 C ATOM 346 CG LYS A 23 -1.457 -6.098 5.992 1.00 0.00 C ATOM 347 CD LYS A 23 -2.358 -5.078 6.708 1.00 0.00 C ATOM 348 CE LYS A 23 -3.722 -4.866 6.031 1.00 0.00 C ATOM 349 NZ LYS A 23 -4.643 -6.010 6.235 1.00 0.00 N ATOM 0 H LYS A 23 0.710 -4.942 2.820 1.00 0.00 H new ATOM 0 HA LYS A 23 0.841 -6.795 4.999 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.375 -4.574 4.898 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.608 -5.384 3.953 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.042 -6.987 5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.662 -6.411 6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.520 -5.409 7.734 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.837 -4.122 6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.182 -3.959 6.424 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.573 -4.710 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.961 -6.368 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.148 -6.767 6.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.467 -5.698 6.788 1.00 0.00 H new ATOM 363 N ARG A 24 -0.640 -7.759 2.211 1.00 0.00 N ATOM 364 CA ARG A 24 -1.097 -8.927 1.469 1.00 0.00 C ATOM 365 C ARG A 24 0.018 -9.967 1.383 1.00 0.00 C ATOM 366 O ARG A 24 -0.284 -11.157 1.416 1.00 0.00 O ATOM 367 CB ARG A 24 -1.621 -8.494 0.089 1.00 0.00 C ATOM 368 CG ARG A 24 -2.199 -9.638 -0.764 1.00 0.00 C ATOM 369 CD ARG A 24 -1.816 -9.527 -2.249 1.00 0.00 C ATOM 370 NE ARG A 24 -0.364 -9.507 -2.531 1.00 0.00 N ATOM 371 CZ ARG A 24 0.504 -10.524 -2.470 1.00 0.00 C ATOM 372 NH1 ARG A 24 0.372 -11.512 -1.582 1.00 0.00 N ATOM 373 NH2 ARG A 24 1.512 -10.544 -3.329 1.00 0.00 N ATOM 0 H ARG A 24 -0.538 -6.926 1.631 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.927 -9.401 1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.393 -7.737 0.229 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.808 -8.022 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.845 -10.592 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.285 -9.640 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.261 -10.365 -2.785 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.260 -8.618 -2.654 1.00 0.00 H new ATOM 0 HE ARG A 24 0.024 -8.605 -2.807 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.408 -11.506 -0.924 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.051 -12.273 -1.561 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.612 -9.796 -4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.188 -11.307 -3.304 1.00 0.00 H new ATOM 387 N LEU A 25 1.282 -9.558 1.256 1.00 0.00 N ATOM 388 CA LEU A 25 2.427 -10.463 1.296 1.00 0.00 C ATOM 389 C LEU A 25 2.448 -11.134 2.666 1.00 0.00 C ATOM 390 O LEU A 25 2.490 -12.354 2.732 1.00 0.00 O ATOM 391 CB LEU A 25 3.725 -9.696 0.982 1.00 0.00 C ATOM 392 CG LEU A 25 4.934 -10.582 0.611 1.00 0.00 C ATOM 393 CD1 LEU A 25 5.994 -9.704 -0.068 1.00 0.00 C ATOM 394 CD2 LEU A 25 5.589 -11.268 1.818 1.00 0.00 C ATOM 0 H LEU A 25 1.539 -8.580 1.121 1.00 0.00 H new ATOM 0 HA LEU A 25 2.344 -11.238 0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.532 -9.008 0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.990 -9.090 1.849 1.00 0.00 H new ATOM 0 HG LEU A 25 4.558 -11.367 -0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.855 -10.316 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.573 -9.255 -0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.308 -8.917 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.430 -11.873 1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.944 -10.512 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.858 -11.907 2.314 1.00 0.00 H new ATOM 406 N LEU A 26 2.353 -10.347 3.742 1.00 0.00 N ATOM 407 CA LEU A 26 2.311 -10.841 5.119 1.00 0.00 C ATOM 408 C LEU A 26 1.145 -11.806 5.339 1.00 0.00 C ATOM 409 O LEU A 26 1.339 -12.863 5.926 1.00 0.00 O ATOM 410 CB LEU A 26 2.276 -9.652 6.096 1.00 0.00 C ATOM 411 CG LEU A 26 2.281 -10.074 7.585 1.00 0.00 C ATOM 412 CD1 LEU A 26 3.038 -9.028 8.413 1.00 0.00 C ATOM 413 CD2 LEU A 26 0.865 -10.204 8.172 1.00 0.00 C ATOM 0 H LEU A 26 2.302 -9.330 3.678 1.00 0.00 H new ATOM 0 HA LEU A 26 3.217 -11.415 5.313 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.137 -9.011 5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.385 -9.056 5.899 1.00 0.00 H new ATOM 0 HG LEU A 26 2.764 -11.050 7.631 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.041 -9.326 9.461 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.065 -8.953 8.054 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.547 -8.060 8.313 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.931 -10.502 9.218 1.00 0.00 H new ATOM 0 HD22 LEU A 26 0.352 -9.245 8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.308 -10.957 7.615 1.00 0.00 H new ATOM 425 N ILE A 27 -0.061 -11.456 4.886 1.00 0.00 N ATOM 426 CA ILE A 27 -1.238 -12.315 5.001 1.00 0.00 C ATOM 427 C ILE A 27 -0.983 -13.634 4.268 1.00 0.00 C ATOM 428 O ILE A 27 -1.329 -14.679 4.801 1.00 0.00 O ATOM 429 CB ILE A 27 -2.502 -11.562 4.519 1.00 0.00 C ATOM 430 CG1 ILE A 27 -2.897 -10.514 5.587 1.00 0.00 C ATOM 431 CG2 ILE A 27 -3.694 -12.503 4.253 1.00 0.00 C ATOM 432 CD1 ILE A 27 -3.880 -9.451 5.084 1.00 0.00 C ATOM 0 H ILE A 27 -0.248 -10.564 4.427 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.425 -12.570 6.044 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.260 -11.082 3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.339 -11.029 6.440 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.995 -10.019 5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.551 -11.919 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.423 -13.225 3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.952 -13.032 5.171 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.107 -8.754 5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.434 -8.908 4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.799 -9.934 4.752 1.00 0.00 H new ATOM 444 N LEU A 28 -0.383 -13.608 3.075 1.00 0.00 N ATOM 445 CA LEU A 28 0.003 -14.832 2.379 1.00 0.00 C ATOM 446 C LEU A 28 1.030 -15.631 3.178 1.00 0.00 C ATOM 447 O LEU A 28 0.847 -16.826 3.361 1.00 0.00 O ATOM 448 CB LEU A 28 0.452 -14.482 0.963 1.00 0.00 C ATOM 449 CG LEU A 28 0.512 -15.691 0.021 1.00 0.00 C ATOM 450 CD1 LEU A 28 1.670 -16.634 0.317 1.00 0.00 C ATOM 451 CD2 LEU A 28 -0.788 -16.509 -0.045 1.00 0.00 C ATOM 0 H LEU A 28 -0.155 -12.750 2.573 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.856 -15.498 2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.231 -13.741 0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.437 -14.018 1.008 1.00 0.00 H new ATOM 0 HG LEU A 28 0.670 -15.229 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.651 -17.466 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.612 -16.096 0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.577 -17.017 1.333 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.658 -17.344 -0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.028 -16.891 0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.601 -15.873 -0.396 1.00 0.00 H new ATOM 463 N LEU A 29 2.090 -15.000 3.674 1.00 0.00 N ATOM 464 CA LEU A 29 3.075 -15.664 4.532 1.00 0.00 C ATOM 465 C LEU A 29 2.405 -16.361 5.723 1.00 0.00 C ATOM 466 O LEU A 29 2.794 -17.473 6.064 1.00 0.00 O ATOM 467 CB LEU A 29 4.158 -14.652 4.952 1.00 0.00 C ATOM 468 CG LEU A 29 5.253 -15.236 5.875 1.00 0.00 C ATOM 469 CD1 LEU A 29 6.586 -14.527 5.601 1.00 0.00 C ATOM 470 CD2 LEU A 29 4.927 -15.054 7.366 1.00 0.00 C ATOM 0 H LEU A 29 2.293 -14.017 3.495 1.00 0.00 H new ATOM 0 HA LEU A 29 3.567 -16.458 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.631 -14.251 4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.679 -13.815 5.461 1.00 0.00 H new ATOM 0 HG LEU A 29 5.310 -16.303 5.658 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.358 -14.939 6.252 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.871 -14.678 4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.478 -13.460 5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.728 -15.482 7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.832 -13.992 7.591 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.989 -15.559 7.598 1.00 0.00 H new ATOM 482 N LEU A 30 1.401 -15.729 6.337 1.00 0.00 N ATOM 483 CA LEU A 30 0.616 -16.310 7.423 1.00 0.00 C ATOM 484 C LEU A 30 -0.264 -17.463 6.932 1.00 0.00 C ATOM 485 O LEU A 30 -0.359 -18.494 7.592 1.00 0.00 O ATOM 486 CB LEU A 30 -0.245 -15.208 8.055 1.00 0.00 C ATOM 487 CG LEU A 30 -1.089 -15.662 9.262 1.00 0.00 C ATOM 488 CD1 LEU A 30 -0.223 -16.133 10.437 1.00 0.00 C ATOM 489 CD2 LEU A 30 -1.965 -14.490 9.723 1.00 0.00 C ATOM 0 H LEU A 30 1.108 -14.784 6.087 1.00 0.00 H new ATOM 0 HA LEU A 30 1.298 -16.724 8.166 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.406 -14.393 8.371 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.913 -14.806 7.293 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.698 -16.508 8.943 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.865 -16.442 11.262 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.392 -16.975 10.121 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.421 -15.317 10.765 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.567 -14.800 10.577 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.330 -13.652 10.011 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.621 -14.184 8.908 1.00 0.00 H new ATOM 501 N LEU A 31 -0.946 -17.275 5.802 1.00 0.00 N ATOM 502 CA LEU A 31 -1.920 -18.186 5.233 1.00 0.00 C ATOM 503 C LEU A 31 -1.685 -18.324 3.734 1.00 0.00 C ATOM 504 O LEU A 31 -2.359 -17.709 2.909 1.00 0.00 O ATOM 505 CB LEU A 31 -3.339 -17.717 5.605 1.00 0.00 C ATOM 506 CG LEU A 31 -4.450 -18.678 5.143 1.00 0.00 C ATOM 507 CD1 LEU A 31 -4.377 -20.038 5.852 1.00 0.00 C ATOM 508 CD2 LEU A 31 -5.820 -18.047 5.416 1.00 0.00 C ATOM 0 H LEU A 31 -0.822 -16.437 5.235 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.807 -19.187 5.649 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.401 -17.598 6.687 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.514 -16.735 5.166 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.308 -18.848 4.076 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.181 -20.680 5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.416 -20.507 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.482 -19.894 6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.606 -18.728 5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.927 -17.856 6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.903 -17.107 4.870 1.00 0.00 H new